Makaluvamine B

ID: ALA2153157

Chembl Id: CHEMBL2153157

PubChem CID: 10012994

Max Phase: Preclinical

Molecular Formula: C11H9N3O

Molecular Weight: 199.21

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Makaluvamine B | Makaluvamine B|SCHEMBL9266172|CHEMBL2153157

Canonical SMILES:  Cn1cc2ccnc3c2c1C(=O)C(N)=C3

Standard InChI:  InChI=1S/C11H9N3O/c1-14-5-6-2-3-13-8-4-7(12)11(15)10(14)9(6)8/h2-5H,12H2,1H3

Standard InChI Key:  MDDZOALUQCOAFR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA2153157

    MAKALUVAMINE B

Associated Targets(Human)

HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

XRS6 (17 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 199.21Molecular Weight (Monoisotopic): 199.0746AlogP: 1.07#Rotatable Bonds:
Polar Surface Area: 60.91Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.97CX LogP: -0.01CX LogD: -0.01
Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.69Np Likeness Score: 1.30

References

1. Davis RA, Buchanan MS, Duffy S, Avery VM, Charman SA, Charman WN, White KL, Shackleford DM, Edstein MD, Andrews KT, Camp D, Quinn RJ..  (2012)  Antimalarial activity of pyrroloiminoquinones from the Australian marine sponge Zyzzya sp.,  55  (12): [PMID:22686608] [10.1021/jm3002795]

Source